LAMMPS (27 Nov 2018)
  using 1 OpenMP thread(s) per MPI task
# test Vashishta potential for quartz

units		metal
boundary	p p p

atom_style	atomic

read_data	data.quartz
  triclinic box = (0 0 0) to (4.9134 4.25513 5.4052) with tilt (-2.4567 0 0)
  1 by 1 by 1 MPI processor grid
  reading atoms ...
  9 atoms

replicate       4 4 4
  triclinic box = (0 0 0) to (19.6536 17.0205 21.6208) with tilt (-9.8268 0 0)
  1 by 1 by 1 MPI processor grid
  576 atoms
  Time spent = 0.000259161 secs
velocity	all create 2000.0 277387 mom yes
displace_atoms	all move 0.05 0.9 0.4 units box

pair_style 	vashishta
pair_coeff	* *  SiO.1990.vashishta Si O
Reading potential file SiO.1990.vashishta with DATE: 2015-10-14

neighbor	0.3 bin
neigh_modify	delay 10

fix		1 all nve
thermo		10
timestep	0.001

#dump		1 all cfg 10 *.cfg mass type xs ys zs vx vy vz fx fy fz
#dump_modify	1 element Si O

run		100
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 10.3
  ghost atom cutoff = 10.3
  binsize = 5.15, bins = 6 4 5
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair vashishta, perpetual
      attributes: full, newton on
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.677 | 3.677 | 3.677 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0         2000    -5280.875            0   -5132.2259   -20502.321 
      10    895.65237    -5198.402            0    -5131.833    419.34676 
      20    932.93463   -5201.1569            0   -5131.8169   -21407.961 
      30    936.09591   -5201.3998            0   -5131.8248   -32531.168 
      40    930.05159   -5201.0073            0   -5131.8816   -46445.212 
      50    904.64676    -5199.062            0   -5131.8245   -31402.385 
      60    1005.5353   -5206.5725            0   -5131.8365   -29790.442 
      70    941.02343   -5201.7644            0   -5131.8232   -23046.796 
      80    1020.1044   -5207.6763            0   -5131.8574   -13488.675 
      90    912.75535    -5199.651            0   -5131.8108    2715.5897 
     100    998.97588   -5206.1008            0   -5131.8523    6024.3651 
Loop time of 1.20228 on 1 procs for 100 steps with 576 atoms

Performance: 7.186 ns/day, 3.340 hours/ns, 83.176 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1.1142     | 1.1142     | 1.1142     |   0.0 | 92.67
Neigh   | 0.081275   | 0.081275   | 0.081275   |   0.0 |  6.76
Comm    | 0.0051043  | 0.0051043  | 0.0051043  |   0.0 |  0.42
Output  | 0.00019526 | 0.00019526 | 0.00019526 |   0.0 |  0.02
Modify  | 0.00081301 | 0.00081301 | 0.00081301 |   0.0 |  0.07
Other   |            | 0.0006804  |            |       |  0.06

Nlocal:    576 ave 576 max 576 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4926 ave 4926 max 4926 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  210470 ave 210470 max 210470 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 210470
Ave neighs/atom = 365.399
Neighbor list builds = 10
Dangerous builds = 10

Total wall time: 0:00:01
